N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide

C21H27ClN2O2S — CID 4032692

IUPACN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)C(C)Cl
InChIInChI=1S/C21H27ClN2O2S/c1-3-4-12-23(21(26)17(2)22)16-20(25)24(15-19-11-8-13-27-19)14-18-9-6-5-7-10-18/h5-11,13,17H,3-4,12,14-16H2,1-2H3
InChIKeyLTFQHXYDOXHWNK-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.53
Rot. Bonds10

About N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide (PubChem CID 4032692) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide.

Molecular Properties

Compound NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide
PubChem CID4032692
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC NameN-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide
SMILESCCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)C(C)Cl
InChIInChI=1S/C21H27ClN2O2S/c1-3-4-12-23(21(26)17(2)22)16-20(25)24(15-19-11-8-13-27-19)14-18-9-6-5-7-10-18/h5-11,13,17H,3-4,12,14-16H2,1-2H3
InChIKeyLTFQHXYDOXHWNK-UHFFFAOYSA-N
XLogP4.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-phenylbutanamide
CID 3979409
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butan-2-yl-2-chloropropanamide
CID 42777569
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)hexanamide
CID 3581124
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]pentanamide
CID 7288793
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylbutyl)tetradecanamide
CID 3451505
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-propylbenzamide
CID 3986046
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)octanamide
CID 3979411
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-2-methylpropanamide
CID 3892884
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)octanamide
CID 4288111
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 4017696
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 5193233
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
CID 4014692

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide?
The IUPAC name of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide (CID 4032692) is N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide.
What is the SMILES notation for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide?
The canonical SMILES for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)C(C)Cl.
What is the InChIKey of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide?
The InChIKey is LTFQHXYDOXHWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c1-3-4-12-23(21(26)17(2)22)16-20(25)24(15-19-11-8-13-27-19)14-18-9-6-5-7-10-18/h5-11,13,17H,3-4,12,14-16H2,1-2H3.
What are the key properties of N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide?
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide has a molecular weight of 406.98 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide is sourced from PubChem (CID 4032692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).